(2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid

C30H48N8O8 — CID 124716483

About (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 124716483) has the molecular formula C30H48N8O8 and a molecular weight of 648.76 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
• PubChem CID: 124716483
• Molecular Formula: C30H48N8O8
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.36
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C30H48N8O8/c1-18(2)14-21(25(41)37-20(27(43)44)12-9-13-33-28(31)32)38-26(42)22(15-19-10-7-6-8-11-19)36-24(40)17-34-23(39)16-35-29(45)46-30(3,4)5/h6-8,10-11,18,20-22H,9,12-17H2,1-5H3,(H,34,39)(H,35,45)(H,36,40)(H,37,41)(H,38,42)(H,43,44)(H4,31,32,33)/t20-,21+,22+/m1/s1
• InChIKey: SFEMUUMEPTYWHN-FSSWDIPSSA-N
• XLogP: -0.49
• TPSA: 256.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid (CID 124716483) is (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?

The InChIKey is SFEMUUMEPTYWHN-FSSWDIPSSA-N. The full InChI is InChI=1S/C30H48N8O8/c1-18(2)14-21(25(41)37-20(27(43)44)12-9-13-33-28(31)32)38-26(42)22(15-19-10-7-6-8-11-19)36-24(40)17-34-23(39)16-35-29(45)46-30(3,4)5/h6-8,10-11,18,20-22H,9,12-17H2,1-5H3,(H,34,39)(H,35,45)(H,36,40)(H,37,41)(H,38,42)(H,43,44)(H4,31,32,33)/t20-,21+,22+/m1/s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid?

(2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 648.76 g/mol, XLogP of -0.49, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 124716483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).